pyridin-1-ium-1-yl 4-nitrobenzenesulfonate

C11H9N2O5S+ — CID 57091334

IUPACpyridin-1-ium-1-yl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O[n+]2ccccc2)cc1
InChIInChI=1S/C11H9N2O5S/c14-13(15)10-4-6-11(7-5-10)19(16,17)18-12-8-2-1-3-9-12/h1-9H/q+1
InChIKeyADUYIYOGDBOQOK-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.70
Rot. Bonds4

About pyridin-1-ium-1-yl 4-nitrobenzenesulfonate

pyridin-1-ium-1-yl 4-nitrobenzenesulfonate (PubChem CID 57091334) has the molecular formula C11H9N2O5S+ and a molecular weight of 281.27 g/mol. Its IUPAC name is pyridin-1-ium-1-yl 4-nitrobenzenesulfonate.

Molecular Properties

Compound Namepyridin-1-ium-1-yl 4-nitrobenzenesulfonate
PubChem CID57091334
Molecular FormulaC11H9N2O5S+
Molecular Weight281.27 g/mol
Exact Mass281.02
IUPAC Namepyridin-1-ium-1-yl 4-nitrobenzenesulfonate
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)O[n+]2ccccc2)cc1
InChIInChI=1S/C11H9N2O5S/c14-13(15)10-4-6-11(7-5-10)19(16,17)18-12-8-2-1-3-9-12/h1-9H/q+1
InChIKeyADUYIYOGDBOQOK-UHFFFAOYSA-N
XLogP0.70
TPSA90.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

anilino 4-nitrobenzenesulfonate
CID 24975818
[3,5-bis[(4-nitrophenyl)sulfonyloxy]phenyl] 4-nitrobenzenesulfonate
CID 19421191
[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl] 4-[4-[2-(2,4-dinitrophenyl)pyridin-1-ium-1-yl]oxysulfonylphenyl]benzenesulfonate
CID 90815967
benzenesulfonyl 4-nitrobenzoate
CID 11197556
[chloro(phenyl)methyl] 4-nitrobenzenesulfonate
CID 151342937
2-(4-nitrophenyl)sulfonyloxybenzoic acid
CID 9467333
2-hydroxyethyl 4-nitrobenzenesulfonate
CID 87287801
[(E)-prop-1-enyl] 4-nitrobenzenesulfonate
CID 91421350
cesium 4-nitrobenzenesulfonate
CID 101283504
4-nitrobenzenesulfonic acid
CID 160847002
dipotassium;nitrobenzene;sulfate
CID 161002663
(4-nitrophenyl)sulfonylchloranium
CID 23587686

Frequently Asked Questions

What is the IUPAC name of pyridin-1-ium-1-yl 4-nitrobenzenesulfonate?
The IUPAC name of pyridin-1-ium-1-yl 4-nitrobenzenesulfonate (CID 57091334) is pyridin-1-ium-1-yl 4-nitrobenzenesulfonate.
What is the SMILES notation for pyridin-1-ium-1-yl 4-nitrobenzenesulfonate?
The canonical SMILES for pyridin-1-ium-1-yl 4-nitrobenzenesulfonate is O=[N+]([O-])c1ccc(S(=O)(=O)O[n+]2ccccc2)cc1.
What is the InChIKey of pyridin-1-ium-1-yl 4-nitrobenzenesulfonate?
The InChIKey is ADUYIYOGDBOQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N2O5S/c14-13(15)10-4-6-11(7-5-10)19(16,17)18-12-8-2-1-3-9-12/h1-9H/q+1.
What are the key properties of pyridin-1-ium-1-yl 4-nitrobenzenesulfonate?
pyridin-1-ium-1-yl 4-nitrobenzenesulfonate has a molecular weight of 281.27 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-1-ium-1-yl 4-nitrobenzenesulfonate is sourced from PubChem (CID 57091334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).